[Pw_forum] Problem in ph.x (Wrong classes for C_3v)

[LEUNG Clarence]

Dear QE users,


I want to use QE to calculate photon dispersion by ph.x, but I face with a 
problem:


 Error in routine divide_class (1):
 Wrong classes for C_3v


and my ph.x input file



outdir='/home/MS70/Clarence/cubr/phonon',
verbosity='low',
prefix = 'unit' ,
tr2_ph = 1.0d-14 ,
ldisp = .true. ,
fildyn = '/home/MS70/Clarence/cubr/phonon/unit.dyn' ,
fildrho ='cubr.drho' ,
nq1 = 8 ,
nq2 = 8 ,
nq3 = 1 ,
/

Many thanks.

LIANG Xiongyi
City University of Hong Kong


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Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Dear Paolo Giannozzi,

I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, but
didn't find prefix.hub files. Is writing prefix.hub files an option can be
activated? Thank you very much?

Cheers

On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi 
wrote:

> It would help to know which version of the code you used. In recent QE
> versions "prefix.hub" files have been moved inside the "prefix.save/"
> directory. Maybe GIPAW is trying to read them from the old location and the
> empty files you see are just the result of a fortran open of nonexistent
> files
>
> Paolo
>
> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen  wrote:
>
>> Dear All,
>>
>> I am not sure if this is a good place to ask this question, but since
>> gipaw depends on QE, I might try my luck here. I am trying to do nmr
>> calculation with gipaw based on DFT+U. The calculation ended on a error
>> message of missing prefix.hub files. Pwscf actually created prefix.hub
>> files with DFT+U, but those file are empty. I hope gipaw experts here can
>> help me with this issue. Appreciate it.
>>
>> Cheers
>> Jia Chen
>>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
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[Pw_forum] error in scf total energy calculation

[Dhaval Satikunvar]

Hi,

 I am working on Quantum espresso -6.1 installed on linux ubuntu 16.04.
 However, on running the program for scf calculation, I am getting the
 following error on the terminal.

 "Operating system error: Cannot allocate memory
 Allocation would exceed memory limit".

 Please suggest me a possible way to troubleshoot.


-- 
Dhaval Satikunvar

Department of Physics,
Sardar Patel University, VVN
PIN: 388120
Phone: 09426279465
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Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Paolo Giannozzi]

It would help to know which version of the code you used. In recent QE
versions "prefix.hub" files have been moved inside the "prefix.save/"
directory. Maybe GIPAW is trying to read them from the old location and the
empty files you see are just the result of a fortran open of nonexistent
files

Paolo

On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen  wrote:

> Dear All,
>
> I am not sure if this is a good place to ask this question, but since
> gipaw depends on QE, I might try my luck here. I am trying to do nmr
> calculation with gipaw based on DFT+U. The calculation ended on a error
> message of missing prefix.hub files. Pwscf actually created prefix.hub
> files with DFT+U, but those file are empty. I hope gipaw experts here can
> help me with this issue. Appreciate it.
>
> Cheers
> Jia Chen
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Dear All,

I am not sure if this is a good place to ask this question, but since gipaw
depends on QE, I might try my luck here. I am trying to do nmr calculation
with gipaw based on DFT+U. The calculation ended on a error message of
missing prefix.hub files. Pwscf actually created prefix.hub files with
DFT+U, but those file are empty. I hope gipaw experts here can help me with
this issue. Appreciate it.

Cheers
Jia Chen
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[Pw_forum] DFT

[Ricardo Afonso]

Hi,

I have been seeking an optimized cell for my system lately. But I'm not
entirely sure whether my calculation goes right or not. I have used
crystal_sg to describe the atoms position. However, as it is known, my
output file shows me only de cell parameters and atomic positions and
crystal "units". My crystal is a "ferrite", whose symmetry is 227, which
should correpond to fcc. Why don't I have a fcc as my output on scf
calculations, for instace?

When do I know that my vc-relax calculation is right? I'm sending my input
file (on vc-relax) for any mistakes, in any case.

Best Regards.


Input file:

 
 calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
  outdir = '/home/drumsris/Bulk-227/' ,
  pseudo_dir = '/home/drumsris/Bulk-227/' ,
  prefix = 'pwscf' ,
 tstress = .true. ,
 tprnfor = .true. ,
   lorbm = .false.,
  wf_collect = .false.,
   nstep = 20 ,
 /
 
   ibrav = 2,
   celldm(1) = 15.8370388,
  space_group = 227,
 nat = 3,
ntyp = 3,
 ecutwfc = 71 ,
 ecutrho = 564 ,
   nosym = .true. ,
   input_dft = 'pbe' ,
 occupations = 'smearing' ,
 degauss = 0.0002 ,
smearing = 'methfessel-paxton' ,
   nspin = 2 ,
   starting_magnetization(1) = -1,
   starting_magnetization(2) = 1,
   starting_magnetization(3) = 0,
  !tot_magnetization = -1,
 /
 
electron_maxstep = 100,
 diagonalization = 'david' ,
  diago_thr_init = 1.0e-5 ,
conv_thr = 1.D-5 ,
 mixing_beta = 0.7,
 mixing_mode = 'plain'
 /
 
ion_dynamics = 'bfgs' ,
   pot_extrapolation = 'atomic' ,
 upscale = 10D0 ,
   bfgs_ndim = 1 ,
trust_radius_max = 0.8D0 ,
trust_radius_min = 1.D-3 ,
trust_radius_ini = 0.5D0 ,
 w_1 = 0.01D0 ,
 w_2 = 0.5D0 ,
 /
 
   cell_dynamics = 'bfgs' ,
   press = 0.D0 ,
 cell_factor = 2.0 ,
  press_conv_thr = 0.5D0 ,
 cell_dofree = 'z' ,
/
ATOMIC_SPECIES
   Ni58.69000  Ni.pbe-n-kjpaw_psl.1.0.0.UPF
   Fe55.85000  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
O16.0  O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal_sg
Fe16d  0.625000.625000.62500 0 0 0
Ni8a   0.00.00.0 0 0 0
O 32e  0.379800.379800.37980
K_POINTS {automatic}
 5 5 5 0 0 0

-- 
Ricardo Afonso
Student of Magnetism and Superconductivity Group
Federal University of Sao Carlos
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Re: [Pw_forum] v.6.1 and v.5.40 results differ

[Paolo Giannozzi]

In simple tests I get consistent results across different versions with
spin-polarized vdw-DF2 . Notice that also in your tests the numbers are the
same at the beginning. It seems to me more likely that your system is a
nasty one, with different local minima for spin, so depending on how the
computer wakes up in the morning you end up into a different minimum.

By the way: starting_magnetization should be < 1.

Paolo


On Tue, Aug 29, 2017 at 1:40 PM, Bogdan Yavorskyy <
bogdan.yavors...@lrz.uni-muenchen.de> wrote:

> Dear developers, dear users,
>
> by applying *v.5.4.0* and *v.6.1* of the parallel PW program to the same
> input file I got different results.
>
> The spin-polarized
> *nspin=2*,
> antiferromagnetic
> starting_magnetization(1)=2.0
> starting_magnetization(2)=-2.0
> tot_magnetization=0,
> calculations, using exchange-correlation
> input_dft = '*VDW-DF2'*,
> were done for the system with 42 atoms (1,1'-diiodoferrocene).
>
> The calculation type was "relax" with nstep=1, i.e. self-consistent
> calculations followed by a single step of relaxation.
>
> *VDW-DF2,   NSPIN=2*
>
> * |  Total energy  | Total force  | Abs.magnetisation*
> *---*
> *ver.5.4  | -1018.91264   |  0.037663   |   7.99*
> *---*
> *ver.6.1  | -1018.88824   |  0.105811   |   5.81*
>
> At the same time, results of the non-magnetic calculations,
>  *nspin=1,*
> with
>  input_dft = '*VDW-DF2*',
> done by the both versions agree well
>
>
> *VDW-DF2,   NSPIN=1*
>
> * |  Total energy|  Total force*
> *-*
> *ver.5.4  | -1018.876351  | 0.130138*
> **
> *ver.6.1  | -1018.876354  | 0.130250*
>
> The Input/Output files are in attachment.
>
> Thanks
> Bogdan.
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] v.6.1 and v.5.40 results differ

[Bogdan Yavorskyy]

Dear developers, dear users,by applying v.5.4.0 and v.6.1 of the parallel PW program to the sameinput file I got different results.The spin-polarized    nspin=2, antiferromagnetic    starting_magnetization(1)=2.0    starting_magnetization(2)=-2.0    tot_magnetization=0, calculations, using exchange-correlation    input_dft = 'VDW-DF2', were done for the system with 42 atoms (1,1'-diiodoferrocene).The calculation type was "relax" with nstep=1, i.e. self-consistentcalculations followed by a single step of relaxation.VDW-DF2,   NSPIN=2             |  Total energy  | Total force  | Abs.magnetisation---ver.5.4  | -1018.91264   |  0.037663   |   7.99---ver.6.1  | -1018.88824   |  0.105811   |   5.81At the same time, results of the non-magnetic calculations,     nspin=1,with      input_dft = 'VDW-DF2', done by the both versions agree wellVDW-DF2,   NSPIN=1             |  Total energy    |  Total force-ver.5.4  | -1018.876351  | 0.130138    ver.6.1  | -1018.876354  | 0.130250The Input/Output files are in attachment.ThanksBogdan.   

inout.tar.gz
Description: GNU Zip compressed data
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[Pw_forum] How can I get the vacuum level with HSE functional

[LEUNG Clarence]

Dear QE users,


I have used QE to calculate the Fermi level and vacuum level of a semiconductor.


Now I use the same method to calculate the vacuum level with HSE functional. 
(pw.x > pp.x > average.x)


However, a error emerges when pp.x.


output:


 Program POST-PROC v.5.3.0 (svn rev. 11974) starts on 29Aug2017 at 15:21:50

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on24 processors
 R & G space division:  proc/nbgrp/npool/nimage =  24

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  = HSE ( 1  4 12  4 0 0)
 EXX-fraction  =0.25
 Any further DFT definition will be discarded
 Please, verify this is what you really want


 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min  68  27  813690 3453 550
 Max  69  28  913717 3500 565
 Sum1639 649199   32875983123   13417


 %%
 Error in routine exx_n_plane_waves (1):
 you must initialize the grid first


Thanks.


Clarence

City University of Hong Kong
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Re: [Pw_forum] problem in vc-relax convergence

[Prasenjit Ghosh]

It is quite natural if you optimize the cell parameter along the
z-direction also in your vc-relax. The system will try to minimize its
energy by interacting with the periodic images along z, i.e., tending to
form bulk. In order to do so, the value of the cell parameter will reduce
along z.

If you are interested in finding the lattice parameters in the plane of
your sheet, you should do a vc-relax calculation keeping the z fixed.

Since you have a 4x4 unit cell, you can also try to do manually by varying
in-plane lattice parameter, plot the total energy vs a and find the minima
of the curve.

With regards,
Prasenjit

On 29 August 2017 at 10:37,  wrote:

> On 2017-08-28 11:40, Lorenzo Paulatto wrote:
> > Dear Leila,
> >
> > if the total energy keeps decreasing, that it is completely normal: it
> > means that you started from an energy saddle point. It may however
> > indicate that your initial crystal structure was wrong.
> >
> > kind regards
> >
> >
> > On 28/08/17 07:22, l.esl...@srbiau.ac.ir wrote:
> >> Hi all,
> >>
> >> We are trying to perform vc-relax calculation for a single layer ZnO
> >> sheet in the presence of an oxygen vacancy in a 4*4 suppercell. We
> >> have
> >> used espresso-5.4.0. with different psudopotentials such as GGA,
> >> NORMCONS and non relativistic Pseudopotentials: "O.pbe-mt_fhi.upf and
> >> Zn.pbe-mt_fhi.upf,  as well as GBRV pseudopotentials:
> >> “o_pbe_v1.2.uspp.F.UPF” and “zn_pbe_v1.uspp.F.UPF”. The calculations
> >> do
> >> not return any error. However, convergences of force and pressure do
> >> not
> >> occur even after long time running of the calculations. In fact, the
> >> code starts to decrease force and pressure but after a couple of
> >> relaxation steps they increase. I would be grateful if anyone could
> >> kindly give me any piece of advice to solve the problem.
> >> many thanks,
> >>
> >> Leila Eslami
> >> Department of physics,
> >> Islamic Azad University,
> >> Tehran, Iran
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>
>
>
> Dear Lorenzo,
> thank you for your kind attention. I checked the total energy of the
> system and it keeps decreasing. However, there is another ambiguous
> point in the results. In fact, as our system is a sheet and we set 15
> Angstrom distance between subsequent layers in z-direction, I expect
> that the z-components of atomic positions do not change during relation
> process. But after a couple of relation steps this happens. To me it
> doesn't seem normal
>
> regards,
> Leila Eslami
>   Department of physics,
>   Islamic Azad University,
>   Tehran, Iran
>
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-- 
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IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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